2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one

C9H13NOS — CID 76657349

IUPAC2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
SMILESCCC(=O)C(C)Cc1cscn1
InChIInChI=1S/C9H13NOS/c1-3-9(11)7(2)4-8-5-12-6-10-8/h5-7H,3-4H2,1-2H3
InChIKeyKAQBWNSTSCHMBE-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.30
Rot. Bonds4

About 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one

2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one (PubChem CID 76657349) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one.

Molecular Properties

Compound Name2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
PubChem CID76657349
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
SMILESCCC(=O)C(C)Cc1cscn1
InChIInChI=1S/C9H13NOS/c1-3-9(11)7(2)4-8-5-12-6-10-8/h5-7H,3-4H2,1-2H3
InChIKeyKAQBWNSTSCHMBE-UHFFFAOYSA-N
XLogP2.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
CID 163525054
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091
(5S)-5-(tert-butylsulfonylmethyl)-2-methyl-6-pyridin-4-yl-1-(1,3-thiazol-4-yl)hexan-3-one
CID 67876978
(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
CID 143406082
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276
N,N-di(propan-2-yl)-2-(1,3-thiazol-4-yl)acetamide
CID 138544936
2-methyl-3-(methylamino)-N-(1,3-thiazol-4-ylmethyl)propanamide;dihydrochloride
CID 119868973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one?
The IUPAC name of 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one (CID 76657349) is 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one.
What is the SMILES notation for 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one?
The canonical SMILES for 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one is CCC(=O)C(C)Cc1cscn1.
What is the InChIKey of 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one?
The InChIKey is KAQBWNSTSCHMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-3-9(11)7(2)4-8-5-12-6-10-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one?
2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one has a molecular weight of 183.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one is sourced from PubChem (CID 76657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).